Se8Ti1Zr3

MatHub2d-1711-Se8Ti1Zr3

Basic properties

Property Value
Space group (6, 'Pm')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 0.79
Free energy (eV) -72.255
Free energy / atom (eV) -6.021

Lattice Parameters (basic)

a, b, c (Å): 6.325 7.309 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 6.340 7.325 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Se8Ti1Zr3
Property Value
Band gap 0.79 eV
E-fermi -3.681 eV
Vacuum level 2.078 eV
VBM -4.097 eV
CBM -3.304 eV
Work function 5.759 eV
Direct gap No

Density of States (DOS)

Se8Ti1Zr3



Vacuum potential

Se8Ti1Zr3
Property Value
Band gap 0.79 eV
E-fermi -3.681 eV
Vacuum level 2.078 eV
VBM -4.097 eV
CBM -3.304 eV
Work function 5.759 eV

Elastic constant

Cij (N/m) xx yy xy
xx 46.665 12.724 0.000
yy 12.724 54.867 0.000
xy 0.000 0.000 12.262
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1576